SevenNet-Omni-i12

Version: v0.12.0 Added: 2026-01-12 Published: 2026-01-12 54.9M parameters pip install sevenn
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Predictions
DiscoveryGeometry OptimizationDiatomicsMolecular DynamicsκSRME
Leaderboard ranks CPS #11 /41Discovery F1 #11 /52Geo Opt RMSD #10 /42Phonons κSRME #12 /41MD CMDS #21 /34Diatomics CDS #11 /33

Discovery: energy and convex hull diagnostics

Missing preds: 0

Per-element convex hull distance errors

1 H 0.13
2 He Helium
3 Li 0.02
4 Be 0.02
5 B 0.05
6 C 0.05
7 N 0.07
8 O 0.11
9 F 0.10
10 Ne Neon
11 Na 0.02
12 Mg 0.03
13 Al 0.04
14 Si 0.05
15 P 0.05
16 S 0.06
17 Cl 0.08
18 Ar Argon
19 K 0.03
20 Ca 0.03
21 Sc 0.03
22 Ti 0.04
23 V 0.06
24 Cr 0.08
25 Mn 0.11
26 Fe 0.09
27 Co 0.04
28 Ni 0.04
29 Cu 0.03
30 Zn 0.03
31 Ga 0.04
32 Ge 0.05
33 As 0.05
34 Se 0.08
35 Br 0.07
36 Kr Krypton
37 Rb 0.03
38 Sr 0.03
39 Y 0.04
40 Zr 0.04
41 Nb 0.05
42 Mo 0.05
43 Tc 0.03
44 Ru 0.05
45 Rh 0.04
46 Pd 0.04
47 Ag 0.03
48 Cd 0.03
49 In 0.05
50 Sn 0.04
51 Sb 0.05
52 Te 0.11
53 I 0.05
54 Xe 0.00
55 Cs 0.03
56 Ba 0.03
57 La 0.03
58 Ce 0.03
59 Pr 0.03
60 Nd 0.03
61 Pm 0.03
62 Sm 0.03
63 Eu 0.06
64 Gd 0.04
65 Tb 0.03
66 Dy 0.03
67 Ho 0.03
68 Er 0.03
69 Tm 0.03
70 Yb 0.04
71 Lu 0.03
72 Hf 0.04
73 Ta 0.07
74 W 0.04
75 Re 0.04
76 Os 0.05
77 Ir 0.06
78 Pt 0.05
79 Au 0.05
80 Hg 0.03
81 Tl 0.03
82 Pb 0.05
83 Bi 0.04
84 Po Polonium
85 At Astatine
86 Rn Radon
87 Fr Francium
88 Ra Radium
89 Ac 0.03
90 Th 0.04
91 Pa 0.04
92 U 0.05
93 Np 0.09
94 Pu 0.20
95 Am Americium
96 Cm Curium
97 Bk Berkelium
98 Cf Californium
99 Es Einsteinium
100 Fm Fermium
101 Md Mendelevium
102 No Nobelium
103 Lr Lawrencium
104 Rf Rutherfordium
105 Db Dubnium
106 Sg Seaborgium
107 Bh Bohrium
108 Hs Hassium
109 Mt Meitnerium
110 Ds Darmstadtium
111 Rg Roentgenium
112 Cn Copernicum
113 Nh Nihonium
114 Fl Flerovium
115 Mc Moscovium
116 Lv Livermorium
117 Ts Tennessine
118 Og Oganesson
57-71 La-Lu Lanthanides
89-103 Ac-Lr Actinides

ML vs DFT Lattice Thermal Conductivity

Model Authors

  1. Jaesun Kim  Seoul National University  
  2. Jinmu You  Seoul National University  
  3. Yutack Park  Seoul National University  
  4. Suyeon Ju  Seoul National University  
  5. Haekwan Jeon  Seoul National University  
  6. Seungwu Han  Seoul National University, Korea Institute for Advanced Study  

Trained By

  1. Jinmu You  Seoul National University  

Model Info

  • Version v0.12.0
  • Role Interatomic potential
  • Architecture gnn
  • Targets EFSG
  • Openness OSOD
  • Discovery Train Task S2EFS
  • Discovery Test Task IS2RE-SR

Training Set

COSMOSDataset: 243M structures

description

SevenNet is a graph neural network interatomic potential package that supports parallel molecular dynamics simulations. The SevenNet-Omni model employs a multi-task training strategy that jointly optimizes universal and task-specific parameters via selective regularization and domain-bridging strategies, enabling robust transferability across molecules, bulk crystals, and surfaces. Trained on 15 open datasets spanning molecular, inorganic, and interfacial chemistries, SevenNet-Omni achieves state-of-the-art cross-domain accuracy while maintaining high in-domain fidelity.

Hyperparams

  • evaluation: {"max_force":0.02,"max_steps":800,"ase_optimizer":"FIRE","cell_filter":"FrechetCellFilter","kappa":{"protocol":"phonondb-v1","displacement_distance":0.03,"save_forces":true}}
  • architecture: {"n_layers":12,"graph_construction_radius":6}
  • training: {"batch_size":256,"initial_learning_rate":0.0001,"epochs":2,"optimizer":"Adam"}
  • upstream_config: {"loss":"MAE/L2MAE/L2MAE","loss_weights":{"energy":1,"force":1,"stress":0.0005},"learning_rate_schedule":"onecyclelr - max_lr=0.0001, pct_start=0.05, anneal_strategy=cos, div_factor=25, final_div_factor=1e4","n_features":["128x0e","128x0e+64x1o+32x2e+32x3o","128x0e+64x1o+32x2e+32x3o","128x0e+64x1o+32x2e+32x3o","128x0e+64x1o+32x2e+32x3o","128x0e+64x1o+32x2e+32x3o","128x0e+64x1o+32x2e+32x3o","128x0e+64x1o+32x2e+32x3o","128x0e+64x1o+32x2e+32x3o","128x0e+64x1o+32x2e+32x3o","128x0e+64x1o+32x2e+32x3o","128x0e+64x1o+32x2e+32x3o","128x0e"],"n_radial_bessel_basis":8,"sph_harmonics_l_max":3}

Dependencies